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Molecular dynamics simulations of effective interactions among clinker minerals in aqueous solution and the structure and dynamics of the interstitial water

Juan Pablo Gallo Molina (UGent) , Adilson Alves de Freitas, José Nuno Canongia Lopes, Ingmar Nopens (UGent) and Karel Lesage (UGent)
(2021) MATERIALS AND STRUCTURES. 54(3).
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Abstract
When trying to reduce the paste content in concrete mixtures for economic reasons, the impact of poor rheology control becomes more prominent. One underlying cause is the incomplete knowledge about force interactions between cement particles originating at the molecular scale. The molecular dynamics simulations presented in this work are conducted with the objective of obtaining a high-resolution picture of the in-plane structure and dynamics of electrolytic solutions confined between two cement clinker surfaces. It was found how the crystalline composition of the solids (i.e., Alite, Belite, Aluminate) impacts the molecular arrangement of the liquid phase and how this in turn affects the magnitude and sign of the forces between the studied surfaces. The differences in peak intensities and locations were explained by the surface-dependent equilibrium between ion correlation, electrostatic repulsive, and at small separations , solvation forces.
Keywords
General Materials Science, Mechanics of Materials, Civil and Structural Engineering, Building and Construction, Cement, Molecular dynamics, Aggregation, Interstitial water

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MLA
Gallo Molina, Juan Pablo, et al. “Molecular Dynamics Simulations of Effective Interactions among Clinker Minerals in Aqueous Solution and the Structure and Dynamics of the Interstitial Water.” MATERIALS AND STRUCTURES, vol. 54, no. 3, 2021, doi:10.1617/s11527-021-01731-9.
APA
Gallo Molina, J. P., Alves de Freitas, A., Canongia Lopes, J. N., Nopens, I., & Lesage, K. (2021). Molecular dynamics simulations of effective interactions among clinker minerals in aqueous solution and the structure and dynamics of the interstitial water. MATERIALS AND STRUCTURES, 54(3). https://doi.org/10.1617/s11527-021-01731-9
Chicago author-date
Gallo Molina, Juan Pablo, Adilson Alves de Freitas, José Nuno Canongia Lopes, Ingmar Nopens, and Karel Lesage. 2021. “Molecular Dynamics Simulations of Effective Interactions among Clinker Minerals in Aqueous Solution and the Structure and Dynamics of the Interstitial Water.” MATERIALS AND STRUCTURES 54 (3). https://doi.org/10.1617/s11527-021-01731-9.
Chicago author-date (all authors)
Gallo Molina, Juan Pablo, Adilson Alves de Freitas, José Nuno Canongia Lopes, Ingmar Nopens, and Karel Lesage. 2021. “Molecular Dynamics Simulations of Effective Interactions among Clinker Minerals in Aqueous Solution and the Structure and Dynamics of the Interstitial Water.” MATERIALS AND STRUCTURES 54 (3). doi:10.1617/s11527-021-01731-9.
Vancouver
1.
Gallo Molina JP, Alves de Freitas A, Canongia Lopes JN, Nopens I, Lesage K. Molecular dynamics simulations of effective interactions among clinker minerals in aqueous solution and the structure and dynamics of the interstitial water. MATERIALS AND STRUCTURES. 2021;54(3).
IEEE
[1]
J. P. Gallo Molina, A. Alves de Freitas, J. N. Canongia Lopes, I. Nopens, and K. Lesage, “Molecular dynamics simulations of effective interactions among clinker minerals in aqueous solution and the structure and dynamics of the interstitial water,” MATERIALS AND STRUCTURES, vol. 54, no. 3, 2021.
@article{8711319,
  abstract     = {{When trying to reduce the paste content in concrete mixtures for economic reasons, the impact of poor rheology control becomes more prominent. One underlying cause is the incomplete knowledge about force interactions between cement particles originating at the molecular scale. The molecular dynamics simulations presented in this work are conducted with the objective of obtaining a high-resolution picture of the in-plane structure and dynamics of electrolytic solutions confined between two cement clinker surfaces. It was found how the crystalline composition of the solids (i.e., Alite, Belite, Aluminate) impacts the molecular arrangement of the liquid phase and how this in turn affects the magnitude and sign of the forces between the studied surfaces. The differences in peak intensities and locations were explained by the surface-dependent equilibrium between ion correlation, electrostatic repulsive, and at small separations , solvation forces.}},
  articleno    = {{133}},
  author       = {{Gallo Molina, Juan Pablo and Alves de Freitas, Adilson and Canongia Lopes, José Nuno and Nopens, Ingmar and Lesage, Karel}},
  issn         = {{1359-5997}},
  journal      = {{MATERIALS AND STRUCTURES}},
  keywords     = {{General Materials Science,Mechanics of Materials,Civil and Structural Engineering,Building and Construction,Cement,Molecular dynamics,Aggregation,Interstitial water}},
  language     = {{eng}},
  number       = {{3}},
  pages        = {{14}},
  title        = {{Molecular dynamics simulations of effective interactions among clinker minerals in aqueous solution and the structure and dynamics of the interstitial water}},
  url          = {{http://dx.doi.org/10.1617/s11527-021-01731-9}},
  volume       = {{54}},
  year         = {{2021}},
}
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